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	hartrees
Energy at 0K	-542.851766
Energy at 298.15K	-542.852750
HF Energy	-542.851766
Nuclear repulsion energy	318.837593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1889	1672	47.75
2	A'	1330	1177	71.19
3	A'	1273	1126	88.52
4	A'	1112	984	116.69
5	A'	764	676	0.02
6	A'	624	553	46.67
7	A'	529	468	1.76
8	A'	369	327	1.26
9	A'	322	285	0.10
10	A'	166	147	1.25
11	A"	1291	1143	116.53
12	A"	667	590	0.72
13	A"	443	392	4.16
14	A"	193	171	1.34
15	A"	25	22	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.087	0.629	0.000
C2	-0.298	-0.975	0.000
O3	-1.447	-1.451	0.000
F4	-1.085	1.383	0.000
F5	0.837	0.946	1.136
F6	0.837	0.946	-1.136
F7	0.837	-1.754	0.000

	C1	C2	O3	F4	F5	F6	F7
C1		1.6498	2.5841	1.3931	1.3980	1.3980	2.4979
C2	1.6498		1.2429	2.4859	2.5042	2.5042	1.3767
O3	2.5841	1.2429		2.8572	3.5003	3.5003	2.3038
F4	1.3931	2.4859	2.8572		2.2749	2.2749	3.6785
F5	1.3980	2.5042	3.5003	2.2749		2.2720	2.9286
F6	1.3980	2.5042	3.5003	2.2749	2.2720		2.9286
F7	2.4979	1.3767	2.3038	3.6785	2.9286	2.9286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	126.012	C1	C2	F7	110.922
C2	C1	F4	109.275	C2	C1	F5	110.230
C2	C1	F6	110.230	O3	C2	F7	123.067
F4	C1	F5	109.192	F4	C1	F6	109.192
F5	C1	F6	108.699

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)

using model chemistry: B3PW91/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.272
2	C	0.199
3	O	-0.170
4	F	-0.081
5	F	-0.085
6	F	-0.085
7	F	-0.049

	x	y	z	Total
	0.833	0.263	0.000	0.873
CHELPG
AIM
ESP

	x	y	z
x	2.929	0.157	0.000
y	0.157	2.484	0.000
z	0.000	0.000	1.606

<r²>	176.049
(<r²>)^1/2	13.268

All results from a given calculation for CF3COF (trifluoroacetyl fluoride)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CF₃COF (trifluoroacetyl fluoride)